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CAS 183238-67-7 Nüzhendic acid molecular structure lightbox
CAS RN: 183238-67-7

Nüzhendic acid

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Batchno.20251015 10mg Out of stock Inquiry
  • Product code: starshine_CAS183238-67-7
  • Purity/Analytical Methods: >99.0%
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183238-67-7 / 2-[3-(carboxymethyl)-3-hydroxy-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydropyran-4-yl]acetic acid

Standard CAS: 183238-67-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
183238-67-7
Multi CAS
No
Molecular Formula
C17H24O14
Molecular Weight
452.400000
Exact Mass
452.116605
SMILES
COC(=O)C1=COC(C(C1CC(=O)O)(CC(=O)O)O)OC2C(C(C(C(O2)CO)O)O)O
InChI
InChI=1S/C17H24O14/c1-28-14(26)6-5-29-16(17(27,3-10(21)22)7(6)2-9(19)20)31-15-13(25)12(24)11(23)8(4-18)30-15/h5,7-8,11-13,15-16,18,23-25,27H,2-4H2,1H3,(H,19,20)(H,21,22)
InChIKey
ZGRZULFRVWCUPF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.71
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
7
Molar refractivity
92.77
TPSA
229.74

LogP / Solubility

WLOGP
-3.49
MLOGP
-3.04
XLogP3
-3.2
Consensus LogP
-3.24
Log S (ESOL)
0.08
Class (ESOL)
Highly soluble
Log S (Ali)
-0.75
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.67
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.96

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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